LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -72.457834 0.0000000) to (51.235426 72.457834 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9578973 6.7090587 5.6928251 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -72.457834 0.0000000) to (51.235426 72.457834 5.6928251) create_atoms CPU = 0.004 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9578973 6.7090587 5.6928251 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -72.457834 0.0000000) to (51.235426 72.457834 5.6928251) create_atoms CPU = 0.004 seconds 1298 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 13 36 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 0 atoms, new total = 2592 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_113843830602_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.215 | 8.215 | 8.215 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8570.4118 0 -8570.4118 14637.759 76 0 -8748.5731 0 -8748.5731 3205.6453 Loop time of 2.94476 on 1 procs for 76 steps with 2592 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8570.41176750142 -8748.56531748334 -8748.57310328312 Force two-norm initial, final = 106.11952 0.22332771 Force max component initial, final = 16.949252 0.027072718 Final line search alpha, max atom move = 1.0000000 0.027072718 Iterations, force evaluations = 76 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8815 | 2.8815 | 2.8815 | 0.0 | 97.85 Neigh | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.73 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02006 | | | 0.68 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11659.0 ave 11659 max 11659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180852.0 ave 180852 max 180852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180852 Ave neighs/atom = 69.773148 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.217 | 8.217 | 8.217 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -8748.5731 0 -8748.5731 3205.6453 42268.178 81 0 -8748.8869 0 -8748.8869 -106.46397 42449.611 Loop time of 0.150768 on 1 procs for 5 steps with 2592 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8748.57310328314 -8748.88495258698 -8748.88692672353 Force two-norm initial, final = 164.24777 5.1102894 Force max component initial, final = 145.04401 3.7303807 Final line search alpha, max atom move = 0.00010995782 0.00041018454 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14624 | 0.14624 | 0.14624 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072154 | 0.00072154 | 0.00072154 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003805 | | | 2.52 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11673.0 ave 11673 max 11673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180824.0 ave 180824 max 180824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180824 Ave neighs/atom = 69.762346 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.848 | 7.848 | 7.848 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8748.8869 0 -8748.8869 -106.46397 Loop time of 2.56e-06 on 1 procs for 0 steps with 2592 atoms 156.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.56e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11659.0 ave 11659 max 11659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180754.0 ave 180754 max 180754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180754 Ave neighs/atom = 69.735340 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.848 | 7.848 | 7.848 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -8748.8869 -8748.8869 51.22788 145.55291 5.6930688 -106.46397 -106.46397 -115.37801 -63.212042 -140.80186 2.6886998 1643.4804 Loop time of 2.569e-06 on 1 procs for 0 steps with 2592 atoms 233.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.569e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11659.0 ave 11659 max 11659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180754.0 ave 180754 max 180754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361508.0 ave 361508 max 361508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361508 Ave neighs/atom = 139.47068 Neighbor list builds = 0 Dangerous builds = 0 2592 -8748.88692672353 eV 2.68869978256827 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03